6-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C15H11ClFN3O3 — CID 5071679

IUPAC6-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCc1nc2c(C(=O)O)c[nH]n2c(=O)c1Cc1ccc(F)cc1Cl
InChIInChI=1S/C15H11ClFN3O3/c1-7-10(4-8-2-3-9(17)5-12(8)16)14(21)20-13(19-7)11(6-18-20)15(22)23/h2-3,5-6,18H,4H2,1H3,(H,22,23)
InChIKeyLMRCEFVDBTUSGI-UHFFFAOYSA-N
MW335.72 g/mol
LogP2.41
Rot. Bonds3

About 6-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

6-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 5071679) has the molecular formula C15H11ClFN3O3 and a molecular weight of 335.72 g/mol. Its IUPAC name is 6-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID5071679
Molecular FormulaC15H11ClFN3O3
Molecular Weight335.72 g/mol
Exact Mass335.05
IUPAC Name6-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCc1nc2c(C(=O)O)c[nH]n2c(=O)c1Cc1ccc(F)cc1Cl
InChIInChI=1S/C15H11ClFN3O3/c1-7-10(4-8-2-3-9(17)5-12(8)16)14(21)20-13(19-7)11(6-18-20)15(22)23/h2-3,5-6,18H,4H2,1H3,(H,22,23)
InChIKeyLMRCEFVDBTUSGI-UHFFFAOYSA-N
XLogP2.41
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.72
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 6-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 5071679) is 6-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 6-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 6-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is Cc1nc2c(C(=O)O)c[nH]n2c(=O)c1Cc1ccc(F)cc1Cl.
What is the InChIKey of 6-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is LMRCEFVDBTUSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFN3O3/c1-7-10(4-8-2-3-9(17)5-12(8)16)14(21)20-13(19-7)11(6-18-20)15(22)23/h2-3,5-6,18H,4H2,1H3,(H,22,23).
What are the key properties of 6-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
6-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 335.72 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 5071679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).